About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 25143659) has the molecular formula C26H27FN6O2
and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
Molecular Properties
| Compound Name | 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide |
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| PubChem CID | 25143659 |
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| Molecular Formula | C26H27FN6O2 |
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| Molecular Weight | 474.54 g/mol |
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| Exact Mass | 474.22 |
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| IUPAC Name | 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12 |
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| InChI | InChI=1S/C26H27FN6O2/c1-32-9-8-17(14-32)33(2)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31) |
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| InChIKey | MIJJYDCHLJGKSB-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 100.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.54 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (CID 25143659) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N(C)C4CCN(C)C4)c3)cc12.
What is the InChIKey of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is MIJJYDCHLJGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-32-9-8-17(14-32)33(2)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31).
What are the key properties of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 474.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 25143659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).